GENERAL INFO
| Title: | X_position,_CF3_group,_Er_complex |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438677 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Anton, Pozdeev |
| Formula: | C20H16ErF6N7O11 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.389800 |
| C1 | H53 | 1.094669 |
| C1 | C3 | 1.421412 |
| C2 | H11 | 1.094762 |
| C2 | C4 | 1.412897 |
| C3 | C7 | 1.452721 |
| C3 | C5 | 1.422856 |
| C4 | C17 | 1.511510 |
| C4 | N6 | 1.337275 |
| C5 | C10 | 1.445073 |
| C5 | N6 | 1.348518 |
| N6 | Er39 | 2.512465 |
| C7 | C58 | 1.532931 |
| C7 | C8 | 1.391089 |
| C8 | C54 | 1.531171 |
| C8 | C9 | 1.453362 |
| C9 | C12 | 1.421859 |
| C9 | C10 | 1.425056 |
| C10 | N13 | 1.345811 |
| C12 | H52 | 1.093794 |
| C12 | C15 | 1.389923 |
| N13 | C14 | 1.335600 |
| N13 | Er39 | 2.556671 |
| C14 | C19 | 1.511753 |
| C14 | C15 | 1.413454 |
| C15 | H16 | 1.093907 |
| C17 | O18 | 1.266357 |
| C17 | N21 | 1.338970 |
| O18 | Er39 | 2.396230 |
| C19 | N22 | 1.339998 |
| C19 | O20 | 1.266200 |
| O20 | Er39 | 2.379314 |
| N21 | C23 | 1.462313 |
| N21 | C27 | 1.462084 |
| N22 | C35 | 1.463017 |
| N22 | C31 | 1.462773 |
| C23 | H24 | 1.106867 |
| C23 | H26 | 1.104402 |
| C23 | H25 | 1.100255 |
| C27 | H29 | 1.103858 |
| C27 | H28 | 1.100154 |
| C27 | H30 | 1.107592 |
| C31 | H33 | 1.106952 |
| C31 | H34 | 1.104054 |
| C31 | H32 | 1.100473 |
| C35 | H36 | 1.107494 |
| C35 | H38 | 1.100125 |
| C35 | H37 | 1.104085 |
| Er39 | O51 | 2.492661 |
| Er39 | O50 | 2.526515 |
| Er39 | O42 | 2.480798 |
| Er39 | O43 | 2.491213 |
| Er39 | O47 | 2.541544 |
| Er39 | O46 | 2.492489 |
| N40 | O41 | 1.231590 |
| N40 | O42 | 1.278605 |
| N40 | O43 | 1.278862 |
| N44 | O47 | 1.274939 |
| N44 | O45 | 1.232305 |
| N44 | O46 | 1.280904 |
| N48 | O49 | 1.233063 |
| N48 | O50 | 1.276922 |
| N48 | O51 | 1.279106 |
| C54 | F56 | 1.348758 |
| C54 | F55 | 1.358095 |
| C54 | F57 | 1.362257 |
| C58 | F60 | 1.356376 |
| C58 | F59 | 1.360222 |
| C58 | F61 | 1.352932 |
Solvation input
| CPCM Dielectric | -0.09041085Eh |
Parameters: |
|
| Epsilon | 80.4000 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
| O | 1.8240 |
| Er | 2.4000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2615.46448619 | Eh |
| Nuclear Repulsion | 6509.34693661 | Eh |
| Electronic Energy | -9124.81142280 | Eh |
| One Electron Energy | -16574.43455748 | Eh |
| Two Electron Energy | 7449.62313468 | Eh |
| Potential Energy | -5181.84558743 | Eh |
| Kinetic Energy | 2566.38110124 | Eh |
| Virial Ratio | 2.01912552 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -145.73487 | 141.90431 | -3.83056 |
| y | -160.59941 | 155.56858 | -5.03084 |
| z | 0.28858 | 0.22984 | 0.51842 |
| μ [Debye] | 16.12616 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2615.46448619 | Eh |
| Dispersion correction | -0.09275312 | Eh |
| Final Single Point Energy | -2615.55723931 | Eh |
| CPCM Dielectric | -0.09041085 | Eh |
| Nuclear Repulsion | 6509.34693661 | Eh |
| Zero point vibrational energy | 0.38478594 | Eh |
| Total enthalpy | -2615.12704088 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07684826 | Eh |
| Rotational entropy | 0.01829885 | Eh |
| Translational entropy | 0.02183674 | Eh |
| Final entropy | 0.11698385 | Eh |
| Final Gibbs free energy | -2615.24402473 | Eh |
Report data
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